1-{[5-(1-benzylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 366252
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H32N6/c1-24-12-14-27(15-13-24)17-20-22-23-21(25(20)2)19-8-10-26(11-9-19)16-18-6-4-3-5-7-18/h3-7,19H,8-17H2,1-2H3
• InChIKey: LQAVCAQABKJASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-benzylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-benzylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-benzylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0842233
• LogD (pH = 7.4): -0.6687017
• Log P: 1.3138467
• 摩尔折射率: 112.8251 cm^3
• 极化性: 42.76849 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.01
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5